(3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

C14H14O2 — CID 90678135

IUPAC(3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1OC[C@H]2[C@@H]1CC=C[C@@H]2c1ccccc1
InChIInChI=1S/C14H14O2/c15-14-12-8-4-7-11(13(12)9-16-14)10-5-2-1-3-6-10/h1-7,11-13H,8-9H2/t11-,12+,13-/m1/s1
InChIKeyLRCJLSYEUDKVPB-FRRDWIJNSA-N
MW214.26 g/mol
LogP2.52
Rot. Bonds1

About (3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 90678135) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID90678135
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name(3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1OC[C@H]2[C@@H]1CC=C[C@@H]2c1ccccc1
InChIInChI=1S/C14H14O2/c15-14-12-8-4-7-11(13(12)9-16-14)10-5-2-1-3-6-10/h1-7,11-13H,8-9H2/t11-,12+,13-/m1/s1
InChIKeyLRCJLSYEUDKVPB-FRRDWIJNSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 90678135) is (3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is O=C1OC[C@H]2[C@@H]1CC=C[C@@H]2c1ccccc1.
What is the InChIKey of (3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is LRCJLSYEUDKVPB-FRRDWIJNSA-N. The full InChI is InChI=1S/C14H14O2/c15-14-12-8-4-7-11(13(12)9-16-14)10-5-2-1-3-6-10/h1-7,11-13H,8-9H2/t11-,12+,13-/m1/s1.
What are the key properties of (3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 214.26 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 90678135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).